CID 155802172

2-amino-6-[[(5s)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]hexanoic acid

Structural Information

Molecular Formula
C14H24N2O6
SMILES
COC1=C(C[C@](CC1=O)(CO)O)NCCCCC(C(=O)O)N
InChI
InChI=1S/C14H24N2O6/c1-22-12-10(6-14(21,8-17)7-11(12)18)16-5-3-2-4-9(15)13(19)20/h9,16-17,21H,2-8,15H2,1H3,(H,19,20)/t9?,14-/m0/s1
InChIKey
LFXJZRGVICKOLP-RJSPSEDBSA-N
Compound name
2-amino-6-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.16342 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17070 171.1
[M+Na]+ 339.15264 174.3
[M-H]- 315.15614 169.3
[M+NH4]+ 334.19724 184.3
[M+K]+ 355.12658 172.7
[M+H-H2O]+ 299.16068 165.4
[M+HCOO]- 361.16162 187.3
[M+CH3COO]- 375.17727 206.1
[M+Na-2H]- 337.13809 170.3
[M]+ 316.16287 169.3
[M]- 316.16397 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.